N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

C16H21ClN4O2S — CID 56593931

IUPACN-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C16H21ClN4O2S/c1-2-18-15(21-12-16(11-19-21)8-3-4-9-16)20-24(22,23)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,18,20)
InChIKeyAJIIMRANVHWEGL-UHFFFAOYSA-N
MW368.89 g/mol
LogP2.86
Rot. Bonds3

About N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (PubChem CID 56593931) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
PubChem CID56593931
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC NameN-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide
SMILESCC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2
InChIInChI=1S/C16H21ClN4O2S/c1-2-18-15(21-12-16(11-19-21)8-3-4-9-16)20-24(22,23)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,18,20)
InChIKeyAJIIMRANVHWEGL-UHFFFAOYSA-N
XLogP2.86
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide (CID 56593931) is N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is CC/N=C(/NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
The InChIKey is AJIIMRANVHWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-2-18-15(21-12-16(11-19-21)8-3-4-9-16)20-24(22,23)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,18,20).
What are the key properties of N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide?
N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide has a molecular weight of 368.89 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide is sourced from PubChem (CID 56593931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).